REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zii_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKXYHLE NEVARLKKLV G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.004 0.000 0.893 1 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 1 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 2 M N 2.194 121.791 119.600 -0.004 0.000 2.106 2 M HA -0.118 4.363 4.480 0.002 0.000 0.259 2 M C 1.956 178.253 176.300 -0.004 0.000 1.068 2 M CA 2.038 57.336 55.300 -0.004 0.000 1.100 2 M CB -0.103 32.495 32.600 -0.003 0.000 1.351 2 M HN 0.161 nan 8.290 nan 0.000 0.404 3 K N -0.634 119.764 120.400 -0.004 0.000 2.057 3 K HA -0.204 4.117 4.320 0.002 0.000 0.206 3 K C 1.930 178.527 176.600 -0.005 0.000 1.050 3 K CA 1.881 58.166 56.287 -0.004 0.000 0.935 3 K CB -0.132 32.366 32.500 -0.003 0.000 0.715 3 K HN 0.554 nan 8.250 nan 0.000 0.439 4 Q N 0.452 120.249 119.800 -0.005 0.000 2.084 4 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 4 Q C 2.233 178.229 176.000 -0.007 0.000 0.978 4 Q CA 1.391 57.190 55.803 -0.006 0.000 0.844 4 Q CB -0.069 28.665 28.738 -0.006 0.000 0.898 4 Q HN 0.299 nan 8.270 nan 0.000 0.426 5 L N 0.511 121.729 121.223 -0.007 0.000 2.093 5 L HA -0.185 4.156 4.340 0.002 0.000 0.208 5 L C 2.158 179.022 176.870 -0.010 0.000 1.085 5 L CA 1.136 55.970 54.840 -0.009 0.000 0.755 5 L CB -0.239 41.815 42.059 -0.008 0.000 0.904 5 L HN 0.234 nan 8.230 nan 0.000 0.435 6 E N -0.014 120.181 120.200 -0.009 0.000 2.058 6 E HA -0.240 4.111 4.350 0.002 0.000 0.194 6 E C 1.787 178.380 176.600 -0.011 0.000 0.997 6 E CA 1.423 57.818 56.400 -0.009 0.000 0.801 6 E CB -0.071 29.625 29.700 -0.006 0.000 0.746 6 E HN 0.423 nan 8.360 nan 0.000 0.450 7 D N 0.482 120.876 120.400 -0.009 0.000 2.133 7 D HA -0.196 4.445 4.640 0.002 0.000 0.195 7 D C 1.878 178.169 176.300 -0.014 0.000 0.997 7 D CA 1.266 55.260 54.000 -0.010 0.000 0.840 7 D CB -0.132 40.663 40.800 -0.008 0.000 0.947 7 D HN -0.011 nan 8.370 nan 0.000 0.452 8 K N 0.682 121.073 120.400 -0.015 0.000 2.025 8 K HA -0.076 4.245 4.320 0.002 0.000 0.207 8 K C 2.012 178.597 176.600 -0.025 0.000 1.049 8 K CA 0.716 56.992 56.287 -0.019 0.000 0.933 8 K CB -0.402 32.088 32.500 -0.016 0.000 0.714 8 K HN -0.086 nan 8.250 nan 0.000 0.438 9 V N 1.571 121.470 119.914 -0.025 0.000 2.287 9 V HA -0.290 3.831 4.120 0.002 0.000 0.248 9 V C 2.021 178.088 176.094 -0.045 0.000 1.053 9 V CA 2.338 64.617 62.300 -0.035 0.000 1.027 9 V CB -0.521 31.285 31.823 -0.029 0.000 0.646 9 V HN 0.436 nan 8.190 nan 0.000 0.447 10 E N -0.375 119.805 120.200 -0.033 0.000 2.118 10 E HA -0.278 4.073 4.350 0.002 0.000 0.195 10 E C 2.253 178.831 176.600 -0.036 0.000 0.992 10 E CA 1.457 57.838 56.400 -0.031 0.000 0.804 10 E CB -0.148 29.544 29.700 -0.013 0.000 0.741 10 E HN 0.744 nan 8.360 nan 0.000 0.458 11 E N 1.017 121.199 120.200 -0.031 0.000 2.028 11 E HA -0.202 4.149 4.350 0.002 0.000 0.191 11 E C 2.131 178.706 176.600 -0.041 0.000 0.988 11 E CA 0.816 57.199 56.400 -0.029 0.000 0.799 11 E CB -0.045 29.642 29.700 -0.023 0.000 0.755 11 E HN 0.209 nan 8.360 nan 0.000 0.447 12 L N 0.575 121.768 121.223 -0.049 0.000 2.012 12 L HA -0.204 4.137 4.340 0.002 0.000 0.210 12 L C 2.803 179.611 176.870 -0.103 0.000 1.073 12 L CA 0.760 55.564 54.840 -0.060 0.000 0.748 12 L CB -0.566 41.461 42.059 -0.053 0.000 0.891 12 L HN 0.289 nan 8.230 nan 0.000 0.431 13 L N -0.615 120.518 121.223 -0.150 0.000 2.043 13 L HA -0.235 4.106 4.340 0.002 0.000 0.212 13 L C 2.648 179.304 176.870 -0.356 0.000 1.075 13 L CA 1.817 56.470 54.840 -0.311 0.000 0.752 13 L CB -0.628 41.254 42.059 -0.295 0.000 0.891 13 L HN 0.092 nan 8.230 nan 0.000 0.432 14 S N -0.747 114.871 115.700 -0.136 0.000 2.353 14 S HA -0.204 4.267 4.470 0.002 0.000 0.222 14 S C 1.217 175.845 174.600 0.047 0.000 1.035 14 S CA 1.296 59.496 58.200 0.000 0.000 1.025 14 S CB -0.272 62.937 63.200 0.013 0.000 0.902 14 S HN 0.521 nan 8.310 nan 0.000 0.440 18 H N 1.101 120.274 119.070 0.171 0.000 2.319 18 H HA -0.092 4.465 4.556 0.001 0.000 0.299 18 H C 1.842 177.210 175.328 0.068 0.000 1.092 18 H CA 2.734 58.836 56.048 0.090 0.000 1.302 18 H CB -0.249 29.547 29.762 0.058 0.000 1.373 18 H HN 0.274 nan 8.280 nan 0.000 0.497 19 L N -0.017 121.227 121.223 0.036 0.000 2.093 19 L HA -0.094 4.247 4.340 0.002 0.000 0.208 19 L C 2.519 179.366 176.870 -0.039 0.000 1.085 19 L CA 1.421 56.244 54.840 -0.028 0.000 0.755 19 L CB -0.320 41.777 42.059 0.064 0.000 0.904 19 L HN 0.413 nan 8.230 nan 0.000 0.435 20 E N -0.094 120.122 120.200 0.027 0.000 2.110 20 E HA -0.194 4.157 4.350 0.002 0.000 0.193 20 E C 1.847 178.432 176.600 -0.026 0.000 0.988 20 E CA 1.014 57.432 56.400 0.030 0.000 0.804 20 E CB -0.007 29.759 29.700 0.110 0.000 0.745 20 E HN 0.452 nan 8.360 nan 0.000 0.458 21 N N 0.906 119.570 118.700 -0.060 0.000 2.142 21 N HA -0.144 4.597 4.740 0.002 0.000 0.186 21 N C 1.541 176.983 175.510 -0.113 0.000 1.023 21 N CA 0.894 53.891 53.050 -0.089 0.000 0.852 21 N CB -0.172 38.248 38.487 -0.111 0.000 0.998 21 N HN 0.216 nan 8.380 nan 0.000 0.424 22 E N 0.277 120.366 120.200 -0.185 0.000 2.058 22 E HA -0.130 4.221 4.350 0.002 0.000 0.194 22 E C 1.865 178.420 176.600 -0.075 0.000 0.997 22 E CA 1.061 57.369 56.400 -0.153 0.000 0.801 22 E CB -0.038 29.551 29.700 -0.185 0.000 0.746 22 E HN 0.037 nan 8.360 nan 0.000 0.450 23 V N 1.268 121.147 119.914 -0.057 0.000 2.380 23 V HA -0.334 3.786 4.120 0.002 0.000 0.251 23 V C 2.269 178.347 176.094 -0.027 0.000 1.063 23 V CA 1.932 64.214 62.300 -0.029 0.000 1.055 23 V CB -0.756 31.058 31.823 -0.015 0.000 0.657 23 V HN 0.348 nan 8.190 nan 0.000 0.455 24 A N -0.371 122.429 122.820 -0.033 0.000 1.873 24 A HA -0.208 4.113 4.320 0.002 0.000 0.215 24 A C 2.431 179.999 177.584 -0.027 0.000 1.186 24 A CA 1.698 53.718 52.037 -0.028 0.000 0.616 24 A CB -0.585 18.395 19.000 -0.033 0.000 0.823 24 A HN 0.389 nan 8.150 nan 0.000 0.442 25 R N -0.103 120.377 120.500 -0.035 0.000 2.094 25 R HA -0.164 4.177 4.340 0.002 0.000 0.239 25 R C 1.955 178.242 176.300 -0.021 0.000 1.137 25 R CA 2.088 58.171 56.100 -0.029 0.000 0.943 25 R CB -0.686 29.593 30.300 -0.036 0.000 0.850 25 R HN 0.574 nan 8.270 nan 0.000 0.433 26 L N 0.466 121.677 121.223 -0.021 0.000 2.291 26 L HA -0.085 4.255 4.340 0.002 0.000 0.214 26 L C 2.448 179.312 176.870 -0.011 0.000 1.120 26 L CA 1.021 55.853 54.840 -0.014 0.000 0.799 26 L CB -0.246 41.806 42.059 -0.012 0.000 0.925 26 L HN 0.061 nan 8.230 nan 0.000 0.446 27 K N 0.489 120.881 120.400 -0.013 0.000 2.167 27 K HA -0.141 4.180 4.320 0.002 0.000 0.203 27 K C 2.120 178.715 176.600 -0.009 0.000 1.052 27 K CA 0.786 57.067 56.287 -0.010 0.000 0.956 27 K CB 0.037 32.531 32.500 -0.010 0.000 0.735 27 K HN 0.255 nan 8.250 nan 0.000 0.451 28 K N 1.737 122.130 120.400 -0.011 0.000 2.031 28 K HA -0.069 4.252 4.320 0.002 0.000 0.205 28 K C 2.111 178.706 176.600 -0.008 0.000 1.049 28 K CA 0.669 56.950 56.287 -0.010 0.000 0.939 28 K CB -0.074 32.419 32.500 -0.012 0.000 0.717 28 K HN -0.002 nan 8.250 nan 0.000 0.438 29 L N 1.209 122.427 121.223 -0.008 0.000 1.997 29 L HA -0.252 4.089 4.340 0.002 0.000 0.216 29 L C 2.572 179.439 176.870 -0.005 0.000 1.074 29 L CA 1.431 56.268 54.840 -0.006 0.000 0.763 29 L CB -0.838 41.218 42.059 -0.005 0.000 0.890 29 L HN 0.048 nan 8.230 nan 0.000 0.434 30 V N 0.124 120.035 119.914 -0.005 0.000 2.277 30 V HA -0.252 3.869 4.120 0.002 0.000 0.253 30 V C 1.731 177.823 176.094 -0.004 0.000 1.067 30 V CA 1.735 64.032 62.300 -0.004 0.000 1.047 30 V CB -1.290 30.531 31.823 -0.004 0.000 0.649 30 V HN 0.561 nan 8.190 nan 0.000 0.447 31 G N 0.000 108.797 108.800 -0.004 0.000 5.446 31 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 31 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 31 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925